methyl 7-(2,5-dimethylphenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrimidine-3-carboxylate

C15H18N4O2 — CID 136709630

IUPACmethyl 7-(2,5-dimethylphenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOC(=O)c1nnn2c1NCCC2c1cc(C)ccc1C
InChIInChI=1S/C15H18N4O2/c1-9-4-5-10(2)11(8-9)12-6-7-16-14-13(15(20)21-3)17-18-19(12)14/h4-5,8,12,16H,6-7H2,1-3H3
InChIKeyVUBPCESCKULMRP-UHFFFAOYSA-N
MW286.34 g/mol
LogP2.09
Rot. Bonds2

About methyl 7-(2,5-dimethylphenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrimidine-3-carboxylate

methyl 7-(2,5-dimethylphenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 136709630) has the molecular formula C15H18N4O2 and a molecular weight of 286.34 g/mol. Its IUPAC name is methyl 7-(2,5-dimethylphenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-(2,5-dimethylphenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID136709630
Molecular FormulaC15H18N4O2
Molecular Weight286.34 g/mol
Exact Mass286.14
IUPAC Namemethyl 7-(2,5-dimethylphenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOC(=O)c1nnn2c1NCCC2c1cc(C)ccc1C
InChIInChI=1S/C15H18N4O2/c1-9-4-5-10(2)11(8-9)12-6-7-16-14-13(15(20)21-3)17-18-19(12)14/h4-5,8,12,16H,6-7H2,1-3H3
InChIKeyVUBPCESCKULMRP-UHFFFAOYSA-N
XLogP2.09
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 7-pyridin-2-yl-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrimidine-3-carboxylate
CID 136709658
3-bromo-7-(2,5-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136840983
7-(2,4-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136839493
3-bromo-7-(2,5-dimethylphenyl)-2-propyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136838517
5-(2,5-dimethylphenyl)-2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine
CID 136933937
methyl 2-methyl-7-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 136837854
5-(2,5-dimethylphenyl)-2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine
CID 136710007
methyl 7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 136775739
methyl 2-methyl-7-(1-methylpyrazol-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 136837832
N-(3-fluoro-4-methylphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119674362
dimethyl 1-[2-(4-methylphenyl)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 50927871
methyl 2-piperidin-4-ylpyrazole-3-carboxylate;hydrochloride
CID 154866227

Frequently Asked Questions

What is the IUPAC name of methyl 7-(2,5-dimethylphenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of methyl 7-(2,5-dimethylphenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrimidine-3-carboxylate (CID 136709630) is methyl 7-(2,5-dimethylphenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for methyl 7-(2,5-dimethylphenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for methyl 7-(2,5-dimethylphenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrimidine-3-carboxylate is COC(=O)c1nnn2c1NCCC2c1cc(C)ccc1C.
What is the InChIKey of methyl 7-(2,5-dimethylphenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is VUBPCESCKULMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-9-4-5-10(2)11(8-9)12-6-7-16-14-13(15(20)21-3)17-18-19(12)14/h4-5,8,12,16H,6-7H2,1-3H3.
What are the key properties of methyl 7-(2,5-dimethylphenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrimidine-3-carboxylate?
methyl 7-(2,5-dimethylphenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 286.34 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(2,5-dimethylphenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 136709630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).